MMsINC Database Search


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MMsINC code: MMs02708079

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1cc(ccc1)CNc1ccc(N(C)C)cc1

InChI:

InChI=1/C14H17N3/c1-17(2)14-7-5-13(6-8-14)16-11-12-4-3-9-15-10-12/h3-10,16H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3991 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -1.61851	SlogP: 3.0261	Reactive groups: 0

Topological Properties
Globularity: 0.0425876	Sterimol/B1: 2.74244	Sterimol/B2: 3.47332	Sterimol/B3: 3.76334
Sterimol/B4: 4.70944	Sterimol/L: 16.3529

Surface and Volume Properties
Accessible surface: 487.036	Positive charged surface: 368.888	Negative charged surface: 118.147	Volume: 242.125
Hydrophobic surface: 452.068	Hydrophilic surface: 34.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.